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Molecular modeling and spectroscopic studies on the binding of guaiacol to human immunoglobulin

Science china Chemistry 2006年第6期49卷 550-559页

作者： HE Wenying1,2. YAO Xiaojun1, LIU Pengjun2. GAO Zhenxia2.& HU Zhide1 1. department of Chemistry, Lanzhou University, Lanzhou 730000, china 2. department of Chemistry, Hainan Normal University, Hainan 571158, china 1. department of Chemistry Lanzhou University Lanzhou 730000 China 2. department of Chemistry Hainan Normal University Hainan 571158 China

The fluorogenic property of guaiacol was exploited for the first time to analyze the interaction with target protein as a probe by molecular modeling, fluorescence, circular dichroism (CD) and Fourier transform infrared (FT-IR) spectroscopy. Molecular docking was performed to reveal the possible binding mode or mechanism and suggested that guaiacol can strongly bind to human immu- noglobulin (HIgG). It is considered that guaiacol binds to HIgG mainly by a hydrophobic interaction and there are two hydrogen bond interactions between the drug and the residues LEU 80 and ASP 65, which is in good agreement with the results from the experimental thermodynamic parameters (the enthalpy change △H0 and the entropy change △S0 were calculated to be 65.55 kJ·mol-1 and 132.95 J·mol-1·K-1 according to the Vant’ Hoff equation). Data obtained by the fluorescence spectroscopy indicated that binding of guaiacol with HIgG leads to dramatic enhancement in the fluorescence emission intensity along with significant occurrence of efficient Frster resonance energy transfer (FRET) from the residue of HIgG to the protein bound guaiacol. From the low value of fluorescence anisotropy (r = 0.06), it is argued that the probe molecule is located in the motionally unrestricted environment of the protein. The alterations of protein’s secondary structure in the presence of guaiacol in aqueous solution were quantitatively calculated by the evidences from FT-IR and CD spectroscopes.

关键词： guaiacol, human immunoglobulin, molecular modeling, fluorescence enhancement, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD).

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On the Cayley-Bacharach property and the construction of vector bundles

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Science china mathematics 2011年第9期54卷 1891-1898页

作者： SUN Hao 1,2.1 department of mathematics and Statistics,Huazhong Normal University,Wuhan 430079,{2. 2.department of mathematics,East china Normal University,Shanghai 2.02.1,{2. 1. department of mathematics and Statistics Huazhong Normal University Wuhan 430079 China2. Department of Mathematics East China Normal University Shanghai 200241 China

We study the Cayley-Bacharach property on complex projective smooth varieties of dimension n≥2.for zero dimensional subscheme defined by the zero set of the wedge of r-n + 1 global sections of a rank r≥n vector bund... 详细信息

关键词： Cayley-Bacharach property vector bundle reflexive sheaf k-very ample

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Research on nonlinear constitutive relationship of permanent deformation in asphalt pavements

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Science china(Physics,Mechanics & Astronomy) 2006年第6期49卷 671-682页

作者： PENG Miaojuan1 & XU Zhihong2.1. department of Civil Engineering,Shanghai University,Shanghai 2.0072.china 2. School of Transportation Engineering,Tongji University,Shanghai 2.0092.china 1. department of Civil Engineering Shanghai University Shanghai 200072 China 2. School of Transportation Engineering Tongji University Shanghai 200092 China

To predict correctly the rut depths in asphalt pavements,a new nonlinear viscoelastic-elastoplastic constitutive model of permanent deformation in asphalt pave-ments is presented. The model combines a generalized Maxwell model with an elasto-plastic one. Then from the creep theory,the linear and nonlinear constitutive equations of the generalized Maxwell model are obtained. From the nonlinear finite element method for the rutting of the asphalt pavement,the rut depths of 4 asphalt-aggregate mixtures are obtained. And the results are compared with the ones from the finite element method by SHRP and the experiments by SWK/UN. The results in this paper are better than the ones by SHRP,and agree with the ones of the experiment by SWK/UN. This shows that the nonlinear viscoelastic-elastoplastic constitutive model,which is presented in this paper for the rutting of the asphalt pavement,is effective. The properties,such as nonlinear elastic-ity,plasticity,viscoelasticity and nonlinear viscoelasticity,which affect the rutting of an asphalt pavement,can be shown in the model. And the characteristics of the permanent deformation of the asphalt pavement can be presented entirely in the model.

关键词： asphalt pavement,permanent deformation,nonlinear viscoelastic-elastoplastic constitutive relationship,generalized Maxwell model,creep compliance.

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LARGE TIME BEHAVIOR OF SOLUTIONS TO NEWTONIAN FILTRATION EQUATIONS WITH SOURCES

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Acta Mathematica Scientia 2010年第3期30卷 968-974页

作者：王路生尹景学王泽佳 department of mathematics Jilin University department of mathematics South China Normal University

This article is concerned with large time behavior of solutions to the Neumann or Dirichlet problem for a class of Newtonian filtration equations ｜x｜λ＋Эt^-Эu=div（｜x｜^k∨u^m）＋｜x｜λ＋ku^p with 0 〈 m 〈 1,p 〉 1,λ≥0, k ∈ R. An interesting phenomenon is that there exist two thresholds k∞ and kl for the exponent k, such that the critical Fujita exponent pc for p exists and is finite if k E （k∞, k1）, otherwise, pc is infinite or does not exist.

关键词： Newtonian filtration equation critical exponent exterior problem Thresh -old

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The maximal super-singular integral operators on product spaces

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Science china mathematics 2011年第12期54卷 2615-2626页

作者： WANG Hui1 & CHEN JieCheng2.3, 1department of mathematics, Xidian University, Xi’an 710071,{2. 2.0} of mathematics, Zhejiang Normal University, Jinhua 32.004,{2. 3department of mathematics, Zhejiang University, hangzhou 31002.,{2. 1. department of mathematics Xidian University Xi’an 710071 China2. Department of Mathematics Zhejiang Normal University Jinhua 321004 China3. Department of Mathematics Zhejiang University Hangzhou 310027 China

We study the maximal super-singular integral operator T＊Ω,α,β（f）（x,y）=sup ∈1〉0,∈2.0｜∫｜u｜〉ε1,｜v｜〉ε2.b1（｜u｜）b2.｜u｜）Ω（u＇,u＇）/｜u｜^n＋α｜u｜^m＋β-f（x-u,y-u）dudu｜defined on all f ∈ S（R^n ×R^m）, where 0 ≤ α,β〈∞, b1 b2.∈ L∞（R＋1 ）,Ω satisfies certain cancellation conditions and Ω∈L1（S^n-1×S^m-1）in the case α,β〉0;Ω∈L（log＋L）（S^n-1×S^m-1）in the case αβ=0 and α＋β 〉0. It is proved that, for 1〈p〈∞.T＊Ω,α,βis a bounded operator from the homogeneous Sobolev space Lα,β^p（R^n×R^m）to the Lebesgue space L^p（R^n×R^m）.

关键词： super-singular integral maximal operator product spaces

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Stochastic resonance in surface catalytic oxidation of carbon monoxide induced by colored noise

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Science china Chemistry 2004年第2期47卷 106-112页

作者： GONG Yubing1,2. HOU Zhonghuai1 & XIN Houwen1 1. department of Chemical Physics, University of Science and Technology of china, Hefei 2.002., china 2. department of Physics, Yantai Teachers University, Yantai 2.402., china 1. department of Chemical Physics University of Science and Technology of China 230026 Hefei China 2. department of Physics Yantai Teachers University 264025 Yantai China

The dynamical behavior of surface catalytic oxidation reaction of Pt(110)/CO+O2.modulated by colored noise, under the condition of specific temperature, has been investigated when the partial pressure of CO gas is near the supercritical Hopf bifurcation point. By computer simulation the oscillation and stochastic resonance induced by colored noise are observed. The influences of the intensity and correlation time of colored noise on stochastic resonance are discussed. The range of sensitivity of the system to the environmental fluctuation is analyzed.

关键词： colored noise, stochastic resonance, surface catalytic reaction of Pt(110)/CO+O2. supercritical Hopf bifurcation, signal-to-noise ratio (SNR).

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Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

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Science china Chemistry 2004年第5期47卷 373-380页

作者： SUN Chengke1,2. ZHAO Hongmei1 & LI Zonghe1 1. department of Chemistry, Beijing Normal University, Beijing 100875, china 2. department of Chemistry, Qujing Normal College, Qujing 655000, china 1. department of Chemistry Beijing Normal University 100875 Beijing China 2. department of Chemistry Qujing Normal College 655000 Qujing China

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states, which were further confirmed by the vibrational analysis. The obtained results show that the re- action process of the two-bond (three-body) simultaneous cleavage Me2.CN)C─ N=N─ C(CN)Me2. 2.e2.CN)C?+N2.is much more favorable than the reaction process of the two one- bond asynchronous cleavage Me2.CN)CN=N─C(CN)Me2.? Me2.CN)CN=N?+ Me2.CN)C?? Me2.CN)C?+ N2. It was suggested that the electron shrinking effect of double bond (─N=N─) in AIBN and the stabilities of the Me2.CN)C?radical as well as N2.molecule are main factors of leading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

关键词： azoisobutyronitrile, radicals, thermal decomposition, density function theory (DFT).

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On three-dimensional geological modeling and visualization

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Science china Earth Sciences 2004年第8期47卷 739-748页

作者： WU Qiang1 & XU Hua2.1. department of Resource Exploitation Engineering, china University of Mining and Technology, Beijing 100083, china 2. Beijing Institute of Petrochemical Technology, Beijing 102.17, china 1. department of Resource Exploitation Engineering China University of Mining and Technology 100083 Beijing China 2. Beijing Institute of Petrochemical Technology 102617 Beijing China

The technology of 3D geological modeling will bring about great changes in the methods of geological data acquiring, storing, processing and displaying. However, no perfect or convenient software systems have been developed up to now since the geologic data which re-flect geological entities bear the feature of diversity, uncertainty and complexity. Some supervoxel models, mathematical models of fault and geometrical models of fold have been contrived so as to show the space geometric configuration of the complicated geologic structures. The application-oriented system architecture for 3D geological modeling is established; and a novel design concept based on spatial data processing is also proposed with the technology of solid modeling as its core and the application of models as its objective. Theories and methods for 3D geological modeling will hopefully be enriched and developed. In the light of these theories and methods, a feature-based navigation visualization technique is also put forward in the paper. By integrating geo-database, graphics libraries and KBS with 3D dynamic simulation systems, geologists will be able to capture the partial characteristics and whole structure embodied in the geological data in a direct-viewing, figurative and accurate manner.

关键词： 3D geological modeling,geometrical model,system architecture,visualization

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N-way blending problem of circular quadrics

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Science china(Information Sciences) 2010年第8期53卷 1546-1554页

作者： FANG MeiE 1,3 , Wang GuoZhao 2.& MA WeiYin 3 1 School of Computer Science, hangzhou Dianzi University, hangzhou 310081,{2. 2.department of mathematics, Zhejiang University, hangzhou 310018,{2. 3 department of MEEM, City University of Hong Kong, Hong Kong,{2. 1. School of Computer Science Hangzhou Dianzi University Hangzhou 310081 China3. Department of MEEM City University of Hong Kong Hong Kong China2. Department of Mathematics Zhejiang University Hangzhou 310018 China

A method of blending circular quadrics with parametric patches is proposed in this paper. It needs n rational bi-cubic B′ezier patches and two S-patches to blend n (n > 2. quadrics. Bi-cubic rational B′ezier patches are used to G 1 -continuously blend each pair of adjacent base surfaces. These patches enclose two n-sided holes. And an S-patch is used to fill each hole, which keeps nearly G 1-continuity. Explicit formulas of control points for both B′ezier patches and S-patches are derived from their constraint conditions, which make modeling by blending quadrics very simple and convenient. In addition, the shapes of the blending surfaces can be intuitively adjusted by free parameters.

关键词： circular quadrics blending n-way S-patch

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Internal noise stochastic resonance in CO oxidation on nm-sized palladium particles

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Science china Chemistry 2005年第5期48卷 395-401页

Based on a stochastic mesoscopic model, the influence of internal noise on the oscillatory kinetics of the catalytic oxidation of CO on nm-sized palladium particles is studied, using the chemical Langevin equations, Poisson approximation algorithm, and exact stochastic simulation algorithm. The reaction rate oscillations are of stochastic nature due to considerable internal noise in such mesoscopic systems. It is found that the performance of the stochastic oscillations undergoes a maximum with the variation of internal noise level for a given CO partial pressure, which demonstrates the occurrence of internal noise stochastic resonance. This phe-nomenon implies that optimal internal noise would favor the reaction rate oscillation of CO oxi-dation on nm particles. Such a phenomenon is robust to the change of external parameters, such as CO pressures.

关键词： nanometer-sized palladium particles, surface catalytic CO oxidation, internal noise, stochastic resonance, chemical Langevin equation.

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